%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ipconazole_RRR CONF2 water 0 1 Cl 5.0161680076 1.5761691567 -2.3954986062 O -0.2987865218 -0.8940006082 -0.6300940409 N -2.1207073299 1.3445848558 0.0189908165 N -2.0623205593 1.2805222314 -1.3167130782 N -4.0842729085 1.9867892407 -0.6619722004 C -0.7967747214 -0.6422529328 0.6648925380 C -2.1185010743 -1.4137333095 1.0285673063 C 0.2455554441 -1.1584767784 1.6798384517 C -1.7463846527 -2.3438600739 2.1909927062 C -0.5856657920 -1.6294248100 2.8664684761 C -2.8719078786 -2.0699142019 -0.1379589682 C -1.0273879980 0.8686340307 0.8396465732 C 1.3908696236 -0.2252393308 2.0720612582 C -2.2555783682 -3.3755879259 -0.6318144893 C -4.3318838613 -2.2972151151 0.2460125305 C 2.2848943053 0.2207037864 0.9460487010 C -3.3314233158 1.7537692803 0.3893902612 C 2.8884737951 -0.7011890740 0.0927389150 C 2.5569845846 1.5700146493 0.7442409117 C 3.7283101993 -0.2953203727 -0.9310196893 C 3.3939347699 1.9997668086 -0.2773557844 C -3.2586438169 1.6769107922 -1.6749693036 C 3.9713219020 1.0586487452 -1.1108461139 H -2.8079024356 -0.6744852300 1.4526870807 H 0.6769720632 -2.0572116159 1.2226145909 H -1.4040051152 -3.3168917403 1.8300695343 H -2.5888714672 -2.5272569001 2.8591333230 H -0.9417502410 -0.7754324716 3.4528273195 H -0.0156221977 -2.2696477392 3.5413814410 H -2.8770020620 -1.3657748299 -0.9774387401 H -0.1364749295 1.4355587209 0.5711093946 H -1.2784327649 1.1087187752 1.8722356617 H 1.9989995534 -0.7577872574 2.8100967733 H 1.0029635904 0.6514753640 2.5975582503 H -0.8384475225 -0.4120950689 -1.2724150535 H -2.3977531138 -4.1848606858 0.0869252716 H -2.7334707225 -3.6903203550 -1.5614590934 H -1.1876281731 -3.2855989851 -0.8249882921 H -4.8276591730 -1.3583839176 0.5026049188 H -4.4228195899 -2.9661351307 1.1050852315 H -4.8898586803 -2.7480277003 -0.5769978595 H -3.6157072529 1.8805390399 1.4220265187 H 2.7096724218 -1.7608622239 0.2243096353 H 2.1106898198 2.3116864674 1.3960628119 H 4.1869371426 -1.0279118602 -1.5811596617 H 3.5873250553 3.0549221444 -0.4149396899 H -3.5416025847 1.7461407583 -2.7134626473 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ipconazole_RRR CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum ipconazole_RRR CONF2 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ipconazole_RRR CONF2 water 0 1